2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one

C16H13ClN4O — CID 135467567

IUPAC2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/c1ccccn1
InChIInChI=1S/C16H13ClN4O/c1-11-14(10-19-15-7-2-3-8-18-15)16(22)21(20-11)13-6-4-5-12(17)9-13/h2-10,20H,1H3/b19-10+
InChIKeyKRCKXFDMGOZKAE-VXLYETTFSA-N
MW312.76 g/mol
LogP3.27
Rot. Bonds3

About 2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one

2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one (PubChem CID 135467567) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one
PubChem CID135467567
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/c1ccccn1
InChIInChI=1S/C16H13ClN4O/c1-11-14(10-19-15-7-2-3-8-18-15)16(22)21(20-11)13-6-4-5-12(17)9-13/h2-10,20H,1H3/b19-10+
InChIKeyKRCKXFDMGOZKAE-VXLYETTFSA-N
XLogP3.27
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one (CID 135467567) is 2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/c1ccccn1.
What is the InChIKey of 2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one?
The InChIKey is KRCKXFDMGOZKAE-VXLYETTFSA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-11-14(10-19-15-7-2-3-8-18-15)16(22)21(20-11)13-6-4-5-12(17)9-13/h2-10,20H,1H3/b19-10+.
What are the key properties of 2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one?
2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one has a molecular weight of 312.76 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-methyl-4-[(E)-pyridin-2-yliminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135467567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).